3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide

C14H13F2N3OS — CID 81286754

IUPAC3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
SMILESCOc1cc(CNc2c(F)cc(C(N)=S)cc2F)ccn1
InChIInChI=1S/C14H13F2N3OS/c1-20-12-4-8(2-3-18-12)7-19-13-10(15)5-9(14(17)21)6-11(13)16/h2-6,19H,7H2,1H3,(H2,17,21)
InChIKeyJMICIDQPEZMFDB-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.61
Rot. Bonds5

About 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide

3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 81286754) has the molecular formula C14H13F2N3OS and a molecular weight of 309.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID81286754
Molecular FormulaC14H13F2N3OS
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
SMILESCOc1cc(CNc2c(F)cc(C(N)=S)cc2F)ccn1
InChIInChI=1S/C14H13F2N3OS/c1-20-12-4-8(2-3-18-12)7-19-13-10(15)5-9(14(17)21)6-11(13)16/h2-6,19H,7H2,1H3,(H2,17,21)
InChIKeyJMICIDQPEZMFDB-UHFFFAOYSA-N
XLogP2.61
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 115368302
6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 62989476
3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
CID 81285851
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 83207084
5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
1-(3-chloro-4-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 81145864
N'-hydroxy-4-[[(2-methoxy-4-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 77030776
2-fluoro-5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]benzonitrile
CID 107880215
1-carbamothioyl-N-[(2-methoxy-4-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 62991256
1-(2-methoxy-4-pyridinyl)-N-methylmethanamine;hydrochloride
CID 154963549

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide (CID 81286754) is 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide is COc1cc(CNc2c(F)cc(C(N)=S)cc2F)ccn1.
What is the InChIKey of 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is JMICIDQPEZMFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3OS/c1-20-12-4-8(2-3-18-12)7-19-13-10(15)5-9(14(17)21)6-11(13)16/h2-6,19H,7H2,1H3,(H2,17,21).
What are the key properties of 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide has a molecular weight of 309.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 81286754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).